(2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

C28H25NO5 — CID 71565631

IUPAC(2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cccc4c3OCC=C4)cc2)c1
InChIInChI=1S/C28H25NO5/c30-27(29-15-3-10-25(29)28(31)32)22-7-1-5-19(17-22)18-34-23-13-11-20(12-14-23)24-9-2-6-21-8-4-16-33-26(21)24/h1-2,4-9,11-14,17,25H,3,10,15-16,18H2,(H,31,32)/t25-/m0/s1
InChIKeyYCNNGUJWTRPSJI-VWLOTQADSA-N
MW455.51 g/mol
LogP5.03
Rot. Bonds6

About (2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71565631) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID71565631
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name(2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cccc4c3OCC=C4)cc2)c1
InChIInChI=1S/C28H25NO5/c30-27(29-15-3-10-25(29)28(31)32)22-7-1-5-19(17-22)18-34-23-13-11-20(12-14-23)24-9-2-6-21-8-4-16-33-26(21)24/h1-2,4-9,11-14,17,25H,3,10,15-16,18H2,(H,31,32)/t25-/m0/s1
InChIKeyYCNNGUJWTRPSJI-VWLOTQADSA-N
XLogP5.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 71565631) is (2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cccc4c3OCC=C4)cc2)c1.
What is the InChIKey of (2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YCNNGUJWTRPSJI-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25NO5/c30-27(29-15-3-10-25(29)28(31)32)22-7-1-5-19(17-22)18-34-23-13-11-20(12-14-23)24-9-2-6-21-8-4-16-33-26(21)24/h1-2,4-9,11-14,17,25H,3,10,15-16,18H2,(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[4-(2H-chromen-8-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71565631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).